Related papers: From Electrons to Finite Elements: A Concurrent Mu…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Multiscale models allow for the treatment of complex phenomena involving different scales, such as remodeling and growth of tissues, muscular activation, and cardiac electrophysiology. Numerous numerical approaches have been developed to…
The simulation of high-energy physics collision events is a key element for data analysis at present and future particle accelerators. The comparison of simulation predictions to data allows looking for rare deviations that can be due to…
In this paper, we construct and analyze a multiscale (finite element) method for parabolic problems with heterogeneous dynamic boundary conditions. As origin, we consider a reformulation of the system in order to decouple the discretization…
The formation of microstructures in metallic alloys during hot metal forming involves simultaneous metallurgical complex phenomena. Traditional high-fidelity numerical frameworks used on the polycrystalline scale tend to focus on…
We present a Heterogeneous Multiscale Method for the Landau-Lifshitz equation with a highly oscillatory diffusion coefficient, a simple model for a ferromagnetic composite. A finite element macro scheme is combined with a finite difference…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
Predicting the structural response of advanced multiphase alloys and understanding the underlying microscopic mechanisms that are responsible for it are two critically important roles modeling plays in alloy development. An alloys…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
In this article, a new generic higher-order finite-element framework for massively parallel simulations is presented. The modular software architecture is carefully designed to exploit the resources of modern and future supercomputers.…
A finite element method is presented to compute time harmonic microwave fields in three dimensional configurations. Nodal-based finite elements have been coupled with an absorbing boundary condition to solve open boundary problems. This…
We present a technique designed for parallelizing large rigid body simulations, capable of exploiting multiple CPU cores within a computer and across a network. Our approach can be applied to simulate both unilateral and bilateral…
A simple formula is obtained for coupling electrons in a complex system to the electromagnetic field. It includes the effect of intra-atomic excitations and nuclear motion, and can be applied in. e.g., first-principles-based simulations of…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
Electrical machines commonly consist of moving and stationary parts. The field simulation of such devices can be very demanding if the underlying numerical scheme is solely based on a domain discretization, such as in case of the Finite…
With the development of multi-layer elastic systems in the field of engineering mechanics, the corresponding variational inequality theory and algorithm design have received more attention and research. In this study, a class of equivalent…
The XDEM multi-physics and multi-scale simulation platform roots in the Ex- tended Discrete Element Method (XDEM) and is being developed at the In- stitute of Computational Engineering at the University of Luxembourg. The platform is an…
The full-wave simulation of complex electromagnetic surfaces such as reflectarrays and metasurfaces is a challenging problem. In this paper, we present a macromodeling approach to efficiently simulate complex electromagnetic surfaces…
A brief review is presented of the scaling of complex fluids, polymers and polyelectrolytes in solution and in confined geometry, in thermodynamical, structural and rheology properties using equilibrium and nonequilibrium dissipative…